[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate

C15H16BrN3O3S — CID 168618661

IUPAC[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=NNc2nc(C)cs2)cc(Br)c1OC(C)=O
InChIInChI=1S/C15H16BrN3O3S/c1-4-21-13-6-11(5-12(16)14(13)22-10(3)20)7-17-19-15-18-9(2)8-23-15/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyHMYPIQKUGNGKRY-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.98
Rot. Bonds6

About [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate

[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate (PubChem CID 168618661) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
PubChem CID168618661
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
SMILESCCOc1cc(C=NNc2nc(C)cs2)cc(Br)c1OC(C)=O
InChIInChI=1S/C15H16BrN3O3S/c1-4-21-13-6-11(5-12(16)14(13)22-10(3)20)7-17-19-15-18-9(2)8-23-15/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyHMYPIQKUGNGKRY-UHFFFAOYSA-N
XLogP3.98
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-dibromo-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618658
N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618411
N-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618778
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
N-[(2,3-dibromo-4,5-diethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618822
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618406
2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 168618271
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624566
ethyl 2-[5-bromo-2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168618804
2-[2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenoxy]propanoic acid
CID 168618281
[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168616854

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate (CID 168618661) is [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate is CCOc1cc(C=NNc2nc(C)cs2)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is HMYPIQKUGNGKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-4-21-13-6-11(5-12(16)14(13)22-10(3)20)7-17-19-15-18-9(2)8-23-15/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate?
[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 398.28 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 168618661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).